N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 612990
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)CC(C(=O)NCc2n(nc(c2)C)C)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H21N5O2/c1-12-7-15(21(2)20-12)9-19-17(24)14-8-16(23)22(11-14)10-13-3-5-18-6-4-13/h3-7,14H,8-11H2,1-2H3,(H,19,24)
• InChIKey: PTVUBYLALSECHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.958933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9604943
• LogD (pH = 7.4): -0.85167295
• Log P: -0.85004264
• 摩尔折射率: 100.4001 cm^3
• 极化性: 33.954292 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.42
• LOG S: -0.39
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5